2-(3-{4-[2-(2,6-Dimethylanilino)-2-oxoethyl]piperazin-1-yl}-2-hydroxypropoxy)phenyl beta-L-glucopyranosiduronic acid
2-(3-{4-[2-(2,6-Dimethylanilino)-2-oxoethyl]piperazin-1-yl}-2-hydroxypropoxy)phenyl beta-L-glucopyranosiduronic acid · CAS 172300-93-5
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 2-(3-{4-[2-(2,6-Dimethylanilino)-2-oxoethyl]piperazin-1-yl}-2-hydroxypropoxy)phenyl beta-L-glucopyranosiduronic acid
- CAS
- 172300-93-5
- CID
- 71315764
- IUPAC 名称
- (2R,3R,4R,5S,6R)-6-[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 2-(3-{4-[2-(2,6-Dimethylanilino)-2-oxoethyl]piperazin-1-yl}-2-hydroxypropoxy)phenyl beta-L-glucopyranosiduronic acid
- CAS
- 172300-93-5
- CID
- 71315764
- IUPAC 名称
- (2R,3R,4R,5S,6R)-6-[2-[3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
分子属性
- 分子式
- C29H39N3O10
- 分子量
- 589.6 g/mol
- 精确质量
- 589.26354445 Da
- 单同位素质量
- 589.26354445 Da
- XLogP
- -1.4
- 极性表面积
- 181 Ų
- 氢键供体
- 6
- 氢键受体
- 12
- 可旋转键
- 11
- 重原子数
- 42
- 净电荷
- 0
- 结构复杂度
- 865
结构标识
- InChIKey
- YLNYEZQRRIKMQF-GSGINOGSSA-N
- SMILES
- CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O)O
- InChI
- InChI=1S/C29H39N3O10/c1-17-6-5-7-18(2)23(17)30-22(34)15-32-12-10-31(11-13-32)14-19(33)16-40-20-8-3-4-9-21(20)41-29-26(37)24(35)25(36)27(42-29)28(38)39/h3-9,19,24-27,29,33,35-37H,10-16H2,1-2H3,(H,30,34)(H,38,39)/t19?,24-,25-,26+,27-,29+/m1/s1